1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine

C28H45N4+ — CID 167492847

IUPAC1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine
SMILESCC.CC(C)c1ccc(C2c3ccncc3C(N)=[N+]2C)c(C(C)C)c1.CN1CCCCC1
InChIInChI=1S/C20H25N3.C6H13N.C2H6/c1-12(2)14-6-7-15(17(10-14)13(3)4)19-16-8-9-22-11-18(16)20(21)23(19)5;1-7-5-3-2-4-6-7;1-2/h6-13,19,21H,1-5H3;2-6H2,1H3;1-2H3/p+1
InChIKeyCFJANRZRWLYCOH-UHFFFAOYSA-O
MW437.70 g/mol
LogP5.91
Rot. Bonds3

About 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine

1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine (PubChem CID 167492847) has the molecular formula C28H45N4+ and a molecular weight of 437.70 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine
PubChem CID167492847
Molecular FormulaC28H45N4+
Molecular Weight437.70 g/mol
Exact Mass437.36
IUPAC Name1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine
SMILESCC.CC(C)c1ccc(C2c3ccncc3C(N)=[N+]2C)c(C(C)C)c1.CN1CCCCC1
InChIInChI=1S/C20H25N3.C6H13N.C2H6/c1-12(2)14-6-7-15(17(10-14)13(3)4)19-16-8-9-22-11-18(16)20(21)23(19)5;1-7-5-3-2-4-6-7;1-2/h6-13,19,21H,1-5H3;2-6H2,1H3;1-2H3/p+1
InChIKeyCFJANRZRWLYCOH-UHFFFAOYSA-O
XLogP5.91
TPSA45.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.70
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine?
The IUPAC name of 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine (CID 167492847) is 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine?
The canonical SMILES for 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine is CC.CC(C)c1ccc(C2c3ccncc3C(N)=[N+]2C)c(C(C)C)c1.CN1CCCCC1.
What is the InChIKey of 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine?
The InChIKey is CFJANRZRWLYCOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3.C6H13N.C2H6/c1-12(2)14-6-7-15(17(10-14)13(3)4)19-16-8-9-22-11-18(16)20(21)23(19)5;1-7-5-3-2-4-6-7;1-2/h6-13,19,21H,1-5H3;2-6H2,1H3;1-2H3/p+1.
What are the key properties of 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine?
1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine has a molecular weight of 437.70 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)phenyl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-2-ium-3-amine;ethane;1-methylpiperidine is sourced from PubChem (CID 167492847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).